3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

C24H25N7O — CID 67322269

About 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one

3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (PubChem CID 67322269) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

Molecular Properties

• Compound Name: 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
• PubChem CID: 67322269
• Molecular Formula: C24H25N7O
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.21
• IUPAC Name: 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
• SMILES: CN(C)C/C=C/c1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
• InChI: InChI=1S/C24H25N7O/c1-29(2)10-5-7-19-14-25-24(26-15-19)20-8-4-6-18(12-20)13-22-23(32)9-11-31(28-22)21-16-27-30(3)17-21/h4-9,11-12,14-17H,10,13H2,1-3H3/b7-5+
• InChIKey: LHSQLTHQYZGMAF-FNORWQNLSA-N
• XLogP: 2.59
• TPSA: 81.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The IUPAC name of 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one (CID 67322269) is 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one.

What is the SMILES notation for 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The canonical SMILES for 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is CN(C)C/C=C/c1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1.

What is the InChIKey of 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

The InChIKey is LHSQLTHQYZGMAF-FNORWQNLSA-N. The full InChI is InChI=1S/C24H25N7O/c1-29(2)10-5-7-19-14-25-24(26-15-19)20-8-4-6-18(12-20)13-22-23(32)9-11-31(28-22)21-16-27-30(3)17-21/h4-9,11-12,14-17H,10,13H2,1-3H3/b7-5+.

What are the key properties of 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one?

3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one has a molecular weight of 427.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one is sourced from PubChem (CID 67322269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).